| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@H]2c3ccc(cc3Oc4c2c5nc(nn5cn4)CO/N=C/c6ccccc6)O |
| Molar mass | 479.15935 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6812 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.474446 |
| InChI | InChI=1/C27H27N5O4/c1-34-20-10-7-18(8-11-20)24-21-12-9-19(33)13-22(21)36-27-25(24)26-30-23(31-32(26)16-28-27)15-35-29-14-17-5-3-2-4-6-17/h2-14,16,23-27,30-31,33H,15H2,1H3/b29-14+/t23-,24-,25+,26-,27-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1605.81363 |
| Input SMILES | COc1ccc(cc1)[C@H]1c2ccc(cc2Oc2c1c1nc(nn1cn2)CO/N=C/c1ccccc1)O |
| Number of orbitals | 582 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H27N5O4/c1-34-20-10-7-18(8-11-20)24-21-12-9-19(33)13-22(21)36-27-25(24)26-30-23(31-32(26)16-28-27)15-35-29-14-17-5-3-2-4-6-17/h2-14,16,23-27,30-31,33H,15H2,1H3/b29-14+/t23-,24-,25+,26-,27-/m0/s1 |
| Total Energy | -1605.786238 |
| Entropy | 3.092940D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1605.785294 |
| Standard InChI Key | InChIKey=DSFMLKUJFWGEAW-ZVFOBODRSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)[C@@H]2[C@@H]3[C@H]4N[C@H](CO\N=C\c5ccccc5)NN4C=N[C@H]3Oc6cc(O)ccc26 |
| SMILES | COc1ccc(cc1)[C@@H]1[C@H]2[C@@H](N=CN3[C@@H]2N[C@@H](N3)CO/N=C/c2ccccc2)Oc2c1ccc(c2)O |
| Gibbs energy | -1605.87751 |
| Thermal correction to Energy | 0.501838 |
| Thermal correction to Enthalpy | 0.502782 |
| Thermal correction to Gibbs energy | 0.410566 |
